builder_meta dict | nsites int64 1 243 | elements listlengths 1 8 | nelements int64 1 8 | composition unknown | composition_reduced unknown | formula_pretty stringlengths 1 25 | formula_anonymous stringlengths 1 17 | chemsys stringlengths 1 20 | volume float64 5.61 142k | density float64 0 26.6 | density_atomic float64 4.08 28.9k | symmetry dict | structure dict | energy float64 -5,625.97 -0 | forces listlengths 1 243 | stress listlengths 6 6 | matpes_id stringlengths 4 27 | bandgap float64 0 19.5 | functional stringclasses 2
values | formation_energy_per_atom float64 -4.58 9.08 ⌀ | cohesive_energy_per_atom float64 -13.74 3.65 | abs_forces listlengths 1 243 | bader_charges listlengths 1 243 ⌀ | bader_magmoms listlengths 1 243 ⌀ | provenance dict | cm5_partial_charges listlengths 1 243 ⌀ | ddec6 dict |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
{
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} | 5 | [
"Fe",
"Pr",
"Si"
] | 3 | {
"Pr": 1,
"Fe": 2,
"Si": 2
} | {
"Pr": 1,
"Fe": 2,
"Si": 2
} | Pr(FeSi)2 | AB2C2 | Fe-Pr-Si | 77.617126 | 6.60579 | 15.523425 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
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"symprec": 0.1,
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[
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... | -33.929893 | [
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91.50124639,
21.53943976,
37.34017623,
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1.5793112444,
0.8411665377,
1.1250677752,
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1.243606,
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"md_temperature": 300,
"md_pressure": 1,
"md_step": 732,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
0.583519,
0.435601,
0.43206,
-0.751866,
-0.699314
] | {
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1.11555,
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"dipoles": [
[
... |
{
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"build_date": "2025-03-20 14:42:26.240112+00:00",
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} | 24 | [
"Fe",
"Zr"
] | 2 | {
"Zr": 8,
"Fe": 16
} | {
"Zr": 1,
"Fe": 2
} | ZrFe2 | AB2 | Fe-Zr | 358.929398 | 7.510037 | 14.955392 | {
"crystal_system": "Hexagonal",
"symbol": "P6_3/mmc",
"number": 194,
"point_group": "6/mmm",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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[
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... | -207.151063 | [
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[
... | [
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] | mp-1190681 | 0 | PBE | -0.284099 | -5.681595 | [
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} | [
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0.251492,
0.251425,
0.251052,
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-0.127515,
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] | {
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0.725284,
0.725012,
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-... |
{
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"build_date": "2025-03-20 14:40:50.602455+00:00",
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} | 4 | [
"H",
"Mg"
] | 2 | {
"Mg": 1,
"H": 3
} | {
"Mg": 1,
"H": 3
} | MgH3 | AB3 | H-Mg | 58.332636 | 0.777962 | 14.583159 | {
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"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"lattice": {
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],
[
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0
],
[
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... | -10.241028 | [
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[
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],
[
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] | [
11.49917729,
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-30.90171638,
-0.70204093,
-1.19168718,
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] | matpes-20240214_1185872_69 | 0 | PBE | null | -1.719846 | [
0.2751599917,
0.1281547753,
0.3128333688,
0.3804087799
] | [
6.85695,
1.859179,
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0.000023,
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"md_step": 786,
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} | [
0.252586,
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],
"dipoles": [
[
-0.016434,
-0.135849,
0.037326... |
{
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} | 18 | [
"F",
"Fe",
"O"
] | 3 | {
"Fe": 6,
"O": 10,
"F": 2
} | {
"Fe": 3,
"O": 5,
"F": 1
} | Fe3O5F | AB3C5 | F-Fe-O | 208.0955 | 4.253664 | 11.560861 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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8.1128929295,
0
],
[
-0.6275580746,
-2.2804433886,
3.0812287614
... | -114.026371 | [
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],
[
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[
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[
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[
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-0.36974347... | [
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24.56051091,
41.65870618,
45.93443081,
-34.24905114,
-42.08056034
] | matpes-20240214_756778_0 | 0 | PBE | null | -4.3248 | [
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1.7668121772,
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} | [
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"bond_order_sums": [
2.... |
{
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"build_date": "2025-03-20 14:40:25.415558+00:00",
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} | 4 | [
"Ag",
"Pa",
"Te"
] | 3 | {
"Pa": 1,
"Ag": 1,
"Te": 2
} | {
"Pa": 1,
"Ag": 1,
"Te": 2
} | PaAgTe2 | ABC2 | Ag-Pa-Te | 160.126947 | 6.160943 | 40.031737 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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"charge": 0,
"lattice": {
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],
[
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0
],
[
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... | -18.504106 | [
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[
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[
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[
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] | [
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30.79425187,
37.94803973,
37.94235236,
10.47141522,
-9.56070906
] | matpes-20240214_864791_20 | 0 | PBE | null | -3.739671 | [
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0.7646983916,
1.325567967,
1.0155520626
] | [
11.619274,
11.253268,
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"md_step": 82,
"mlip_name": "M3GNet-MP-2021.2.8-DIRECT"
} | [
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"dipoles": [
[
0.047865,
-0.028553,
0.18142
... |
{
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"build_date": "2025-03-20 14:41:01.812062+00:00",
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} | 4 | [
"Hg",
"P",
"Si"
] | 3 | {
"Si": 1,
"Hg": 1,
"P": 2
} | {
"Si": 1,
"Hg": 1,
"P": 2
} | SiHgP2 | ABC2 | Hg-P-Si | 89.674547 | 5.381582 | 22.418637 | {
"crystal_system": "Triclinic",
"symbol": "P1",
"number": 1,
"point_group": "1",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
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[
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],
[
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... | -13.447546 | [
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[
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[
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],
[
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] | [
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21.0411243,
21.50477272,
-9.12060281,
59.82819604,
-18.88104098
] | matpes-20240214_999187_61 | 0 | PBE | null | -2.2092 | [
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0.7523586717,
0.8051985551,
1.2082557901
] | [
3.09376,
11.892178,
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} | [
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[
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... |
{
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"build_date": "2025-03-20 14:42:19.458030+00:00",
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} | 32 | [
"H",
"Li",
"Pt"
] | 3 | {
"Li": 10,
"H": 18,
"Pt": 4
} | {
"Li": 5,
"H": 9,
"Pt": 2
} | Li5H9Pt2 | A2B5C9 | H-Li-Pt | 290.154331 | 4.966886 | 9.067323 | {
"crystal_system": "Tetragonal",
"symbol": "I4/mcm",
"number": 140,
"point_group": "4/mmm",
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0.0001185061,
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0.0010535839,
0.8711575903,
0.8704910808,
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16.042744,
11.123685,
7.057094,
7.057718,
7.057608,
7.059413,
7.057227,
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0.173132,
0.173078,
0.173031,
0.172924,
0.173169,
0.173104
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1.79740... |
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} | 4 | [
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"Yb": 3
} | {
"Li": 1,
"Yb": 3
} | LiYb3 | AB3 | Li-Yb | 147.99826 | 5.902399 | 36.999565 | {
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... | -12.126932 | [
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[
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] | [
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0
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0
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} | 3 | [
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"Br": 1,
"O": 1
} | {
"Ni": 1,
"Br": 1,
"O": 1
} | NiBrO | ABC | Br-Ni-O | 191.833166 | 1.338215 | 63.944389 | {
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"symbol": "Cm",
"number": 8,
"point_group": "m",
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... | -10.966646 | [
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75.16285138,
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4.5347603
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4.5936266114,
3.4090417806
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15.015571,
7.140031,
6.844399
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0.006015... |
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} | 5 | [
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"Nd"
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"Ge": 2
} | {
"Nd": 1,
"Co": 2,
"Ge": 2
} | Nd(CoGe)2 | AB2C2 | Co-Ge-Nd | 81.558516 | 8.294466 | 16.311703 | {
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[
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5.96413681,
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} | [
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} | 2 | [
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"N": 1
} | {
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"N": 1
} | DyN | AB | Dy-N | 34.895945 | 8.39915 | 17.447972 | {
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1098.48741045,
261.6341416,
74.7257816,
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} | 3 | [
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"Mn",
"S"
] | 3 | {
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"Co": 1,
"S": 1
} | {
"Mn": 1,
"Co": 1,
"S": 1
} | MnCoS | ABC | Co-Mn-S | 41.071206 | 5.900309 | 13.690402 | {
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24.22695685,
40.58785728,
46.77415121,
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0.054929... |
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} | 3 | [
"Li",
"N",
"Pb"
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"Li": 1,
"Pb": 1,
"N": 1
} | {
"Li": 1,
"Pb": 1,
"N": 1
} | LiPbN | ABC | Li-N-Pb | 70.936756 | 5.340647 | 23.645585 | {
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"symbol": "P1",
"number": 1,
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[
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... | -12.006802 | [
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-1.39136639,
-12.4395648,
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-0.16602975
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} | 3 | [
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"Se",
"Ti"
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"Ti": 1,
"Fe": 1,
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} | {
"Ti": 1,
"Fe": 1,
"Se": 1
} | TiFeSe | ABC | Fe-Se-Ti | 50.200609 | 6.042436 | 16.733536 | {
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-27.30341783,
22.0502339,
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} | 14 | [
"H",
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"V"
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"V": 4,
"H": 8
} | {
"Hf": 1,
"V": 2,
"H": 4
} | Hf(VH2)2 | AB2C4 | H-Hf-V | 116.006766 | 8.142029 | 8.286198 | {
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-0.049636,
-0.066678,
0... |
{
"emmet_version": "0.84.6rc3.dev21+g7a6aab3b",
"pymatgen_version": "2025.1.9",
"run_id": null,
"batch_id": null,
"database_version": null,
"build_date": "2025-03-20 14:41:05.505471+00:00",
"license": null
} | 4 | [
"Cd",
"Lu",
"Rh"
] | 3 | {
"Lu": 1,
"Cd": 1,
"Rh": 2
} | {
"Lu": 1,
"Cd": 1,
"Rh": 2
} | LuCdRh2 | ABC2 | Cd-Lu-Rh | 68.850982 | 11.894668 | 17.212746 | {
"crystal_system": "Cubic",
"symbol": "Fm-3m",
"number": 225,
"point_group": "m-3m",
"symprec": 0.1,
"angle_tolerance": 5,
"version": "2.5.0"
} | {
"@module": "pymatgen.core.structure",
"@class": "Structure",
"charge": 0,
"lattice": {
"matrix": [
[
0,
3.2530698,
3.2530698
],
[
3.2530698,
0,
3.2530698
],
[
3.2530698,
3.2530698,
0
]
],
"p... | -22.141973 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | [
36.43005549,
36.43005549,
36.43005549,
0,
0,
0
] | mp-865796 | 0 | PBE | -0.607703 | -4.748836 | [
0,
0,
0,
0
] | [
7.577579,
11.902058,
15.760547,
15.759817
] | [
-0.000002,
-0.000002,
0.000002,
0.000002
] | {
"original_mp_id": "mp-865796",
"materials_project_version": "v2023.11.1",
"md_ensemble": null,
"md_temperature": null,
"md_pressure": null,
"md_step": null,
"mlip_name": null
} | [
-0.0239,
0.180042,
-0.078069,
-0.078073
] | {
"partial_charges": [
1.033969,
0.230776,
-0.63237,
-0.632375
],
"bond_order_sums": [
3.434968,
3.429231,
3.816798,
3.816801
],
"spin_moments": [
-0.000004,
0.000001,
0.000002,
0.000002
],
"dipoles": [
[
-0.000051,
-0.000051,
-0.000054... |
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